General Information of the Compound
| Compound ID |
CP0857198
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| Compound Name |
SID87349252
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| Formula |
C38H46N4O5
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| Molecular Weight |
638.809
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| Canonical SMILES |
C[C@]12c3[nH]c4cc(-c5ccco5)ccc4c3CCN1C(=O)[C@@H](CC(=O)NCC13C[C@H]4C[C@@H](C1)C[C@@H](C3)C4)C[C@@H]2C(=O)N1CCOCC1
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| InChI |
InChI=1S/C38H46N4O5/c1-37-30(36(45)41-8-11-46-12-9-41)16-27(18-33(43)39-22-38-19-23-13-24(20-38)15-25(14-23)21-38)35(44)42(37)7-6-29-28-5-4-26(32-3-2-10-47-32)17-31(28)40-34(29)37/h2-5,10,17,23-25,27,30,40H,6-9,11-16,18-22H2,1H3,(H,39,43)/t23-,24+,25-,27-,30-,37+,38?/m1/s1
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| InChIKey |
DDNVEDLYIFPDBZ-JOXXFJAJSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT06172, Mothers against decapentaplegic homolog 3